2-[3,4-di(ethylidene)-6-methyl-2-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)cyclohexa-1,5-dien-1-yl]-2-(1-methoxy-2-methylbutan-2-yl)oxyacetic acid

C30H35NO5 — CID 123839879

IUPAC2-[3,4-di(ethylidene)-6-methyl-2-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)cyclohexa-1,5-dien-1-yl]-2-(1-methoxy-2-methylbutan-2-yl)oxyacetic acid
SMILESCC=c1cc(C)c(C(OC(C)(CC)COC)C(=O)O)c(-c2ccc3c4c(ccnc24)CCO3)c1=CC
InChIInChI=1S/C30H35NO5/c1-7-19-16-18(4)24(28(29(32)33)36-30(5,9-3)17-34-6)26(21(19)8-2)22-10-11-23-25-20(13-15-35-23)12-14-31-27(22)25/h7-8,10-12,14,16,28H,9,13,15,17H2,1-6H3,(H,32,33)
InChIKeyLIRFKFUIOGPJKG-UHFFFAOYSA-N
MW489.61 g/mol
LogP4.70
Rot. Bonds8

About 2-[3,4-di(ethylidene)-6-methyl-2-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)cyclohexa-1,5-dien-1-yl]-2-(1-methoxy-2-methylbutan-2-yl)oxyacetic acid

2-[3,4-di(ethylidene)-6-methyl-2-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)cyclohexa-1,5-dien-1-yl]-2-(1-methoxy-2-methylbutan-2-yl)oxyacetic acid (PubChem CID 123839879) has the molecular formula C30H35NO5 and a molecular weight of 489.61 g/mol. Its IUPAC name is 2-[3,4-di(ethylidene)-6-methyl-2-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)cyclohexa-1,5-dien-1-yl]-2-(1-methoxy-2-methylbutan-2-yl)oxyacetic acid.

Molecular Properties

Compound Name2-[3,4-di(ethylidene)-6-methyl-2-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)cyclohexa-1,5-dien-1-yl]-2-(1-methoxy-2-methylbutan-2-yl)oxyacetic acid
PubChem CID123839879
Molecular FormulaC30H35NO5
Molecular Weight489.61 g/mol
Exact Mass489.25
IUPAC Name2-[3,4-di(ethylidene)-6-methyl-2-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)cyclohexa-1,5-dien-1-yl]-2-(1-methoxy-2-methylbutan-2-yl)oxyacetic acid
SMILESCC=c1cc(C)c(C(OC(C)(CC)COC)C(=O)O)c(-c2ccc3c4c(ccnc24)CCO3)c1=CC
InChIInChI=1S/C30H35NO5/c1-7-19-16-18(4)24(28(29(32)33)36-30(5,9-3)17-34-6)26(21(19)8-2)22-10-11-23-25-20(13-15-35-23)12-14-31-27(22)25/h7-8,10-12,14,16,28H,9,13,15,17H2,1-6H3,(H,32,33)
InChIKeyLIRFKFUIOGPJKG-UHFFFAOYSA-N
XLogP4.70
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3,4-di(ethylidene)-6-methyl-2-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)cyclohexa-1,5-dien-1-yl]-2-(1-methoxy-2-methylbutan-2-yl)oxyacetic acid with MolForge

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Related Compounds

(2S)-2-(1-fluoro-2-methylbutan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;(2R)-2-(1-fluoro-2-methylbutan-2-yl)oxy-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;methane;bis((2S)-2-(2-methylbutan-2-yloxy)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid);bis((2R)-2-(2-methylbutan-2-yloxy)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid)
CID 157447109
2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid
CID 78137336
2-[3,5-dimethyl-6-(1-methyliminobut-2-en-2-yl)-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123933395
2-[7-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 77404977
[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]-methoxy-oxoazanium
CID 123587163
(2S)-2-[5,7-difluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67126287
(2S)-2-[7-methyl-2-(methylamino)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71626672
(2S)-2-[6-chloro-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67126117
(2R)-2-[2-(acetyloxymethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 66631618
(2S)-2-[2-[bis(2-fluoroethyl)amino]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 147630738
(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethoxy)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 68591873
(2S)-2-[2-(difluoromethyl)-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 70674019

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-di(ethylidene)-6-methyl-2-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)cyclohexa-1,5-dien-1-yl]-2-(1-methoxy-2-methylbutan-2-yl)oxyacetic acid?
The IUPAC name of 2-[3,4-di(ethylidene)-6-methyl-2-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)cyclohexa-1,5-dien-1-yl]-2-(1-methoxy-2-methylbutan-2-yl)oxyacetic acid (CID 123839879) is 2-[3,4-di(ethylidene)-6-methyl-2-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)cyclohexa-1,5-dien-1-yl]-2-(1-methoxy-2-methylbutan-2-yl)oxyacetic acid.
What is the SMILES notation for 2-[3,4-di(ethylidene)-6-methyl-2-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)cyclohexa-1,5-dien-1-yl]-2-(1-methoxy-2-methylbutan-2-yl)oxyacetic acid?
The canonical SMILES for 2-[3,4-di(ethylidene)-6-methyl-2-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)cyclohexa-1,5-dien-1-yl]-2-(1-methoxy-2-methylbutan-2-yl)oxyacetic acid is CC=c1cc(C)c(C(OC(C)(CC)COC)C(=O)O)c(-c2ccc3c4c(ccnc24)CCO3)c1=CC.
What is the InChIKey of 2-[3,4-di(ethylidene)-6-methyl-2-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)cyclohexa-1,5-dien-1-yl]-2-(1-methoxy-2-methylbutan-2-yl)oxyacetic acid?
The InChIKey is LIRFKFUIOGPJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO5/c1-7-19-16-18(4)24(28(29(32)33)36-30(5,9-3)17-34-6)26(21(19)8-2)22-10-11-23-25-20(13-15-35-23)12-14-31-27(22)25/h7-8,10-12,14,16,28H,9,13,15,17H2,1-6H3,(H,32,33).
What are the key properties of 2-[3,4-di(ethylidene)-6-methyl-2-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)cyclohexa-1,5-dien-1-yl]-2-(1-methoxy-2-methylbutan-2-yl)oxyacetic acid?
2-[3,4-di(ethylidene)-6-methyl-2-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)cyclohexa-1,5-dien-1-yl]-2-(1-methoxy-2-methylbutan-2-yl)oxyacetic acid has a molecular weight of 489.61 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-di(ethylidene)-6-methyl-2-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)cyclohexa-1,5-dien-1-yl]-2-(1-methoxy-2-methylbutan-2-yl)oxyacetic acid is sourced from PubChem (CID 123839879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).